ScreenMD with Biological Activities

User 8001c1a4ec

21-01-2010 18:22:07

Dear Sirs,

First of all, I would like to thank for such an excellent screening tool like screenmd/generatemd. However, I have a question that I have a set of  seven active compounds with known IC50 and Kd value. I used it as a query for a screening based on pharmacophoric fingerprints (PF), I got a good hits according to a dissimilarity metrics used ( two hundred of compounds out of thirteen millions). The main point is that is it possible to employ the biological activities I have posssessed like IC50 or Kd value in to screenmd. Do I need a new descriptor or a specific XML configuration file?

Many thanks for your kind reply,

Kanin Rungsardthong

ChemAxon efa1591b5a

28-01-2010 18:12:29

Hi Kanin,

I'm afraid I don't quite understand your aim to 'employ activities' in screening. Can you explain your goals and give some further details about the intended use of activity data.

Thanks you,